Showing metabocard for 6-(alpha-D-Glucosaminyl)-1D-myo-inositol (BMDB0011668)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:34 UTC
Update Date2020-04-22 15:45:51 UTC
BMDB IDBMDB0011668
Secondary Accession Numbers
  • BMDB11668
Metabolite Identification
Common Name6-(alpha-D-Glucosaminyl)-1D-myo-inositol
Description6-(alpha-D-Glucosaminyl)-1D-myo-inositol, also known as glucosaminyl-(a-6)-D-myo-inositol, belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Based on a literature review very few articles have been published on 6-(alpha-D-Glucosaminyl)-1D-myo-inositol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GLUCOSAMINYL-(ALPHA-6)-D-myo-inositolChEBI
GLUCOSAMINYL-(a-6)-D-myo-inositolGenerator
GLUCOSAMINYL-(α-6)-D-myo-inositolGenerator
6-(a-D-Glucosaminyl)-1D-myo-inositolGenerator
6-(Α-D-glucosaminyl)-1D-myo-inositolGenerator
(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranosideHMDB
(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-delta-glucopyranosideHMDB
6-O-(2-amino-2-Deoxy-alpha-D-glucopyranosyl)-1D-myo-inositolHMDB
6-O-(2-amino-2-Deoxy-alpha-delta-glucopyranosyl)-1D-myo-inositolHMDB
Glucosaminyl-(alpha-6)-delta-myo-inositolHMDB
MYGHMDB
Chemical FormulaC12H23NO10
Average Molecular Weight341.3117
Monoisotopic Molecular Weight341.132195961
IUPAC Name(1R,2R,3R,4R,5S,6R)-6-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
Traditional Name(1R,2R,3R,4R,5S,6R)-6-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
CAS Registry NumberNot Available
SMILES
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
InChI KeyHEPUIGACZYVUCD-YZRQSVRMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminocyclitol glycosides
Alternative Parents
Substituents
  • Amino cyclitol glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexanol
  • Cyclitol or derivatives
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.8ALOGPS
logP-5.7ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)12.25ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area206.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.85 m³·mol⁻¹ChemAxon
Polarizability31.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011668
DrugBank IDDB03779
Phenol Explorer Compound IDNot Available
FooDB IDFDB028357
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC15658
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID44230
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available